methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate

C27H24Cl2N8O5 — CID 134189786

About methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate

methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate (PubChem CID 134189786) has the molecular formula C27H24Cl2N8O5 and a molecular weight of 611.45 g/mol. Its IUPAC name is methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate
• PubChem CID: 134189786
• Molecular Formula: C27H24Cl2N8O5
• Molecular Weight: 611.45 g/mol
• Exact Mass: 610.12
• IUPAC Name: methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate
• SMILES: CCOc1cc(C(=O)OC)ccc1-c1cc(C(CC(N)=O)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c(Cl)nn1
• InChI: InChI=1S/C27H24Cl2N8O5/c1-3-42-23-11-16(27(40)41-2)4-7-18(23)21-12-19(26(29)34-33-21)20(13-24(30)38)32-25(39)9-5-15-10-17(28)6-8-22(15)37-14-31-35-36-37/h4-12,14,20H,3,13H2,1-2H3,(H2,30,38)(H,32,39)/b9-5+
• InChIKey: ZBXAJBUZQPBSHL-WEVVVXLNSA-N
• XLogP: 3.36
• TPSA: 177.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.45
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate?

The IUPAC name of methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate (CID 134189786) is methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate.

What is the SMILES notation for methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate?

The canonical SMILES for methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate is CCOc1cc(C(=O)OC)ccc1-c1cc(C(CC(N)=O)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c(Cl)nn1.

What is the InChIKey of methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate?

The InChIKey is ZBXAJBUZQPBSHL-WEVVVXLNSA-N. The full InChI is InChI=1S/C27H24Cl2N8O5/c1-3-42-23-11-16(27(40)41-2)4-7-18(23)21-12-19(26(29)34-33-21)20(13-24(30)38)32-25(39)9-5-15-10-17(28)6-8-22(15)37-14-31-35-36-37/h4-12,14,20H,3,13H2,1-2H3,(H2,30,38)(H,32,39)/b9-5+.

What are the key properties of methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate?

methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate has a molecular weight of 611.45 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[3-amino-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]-3-ethoxybenzoate is sourced from PubChem (CID 134189786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).